Elucidating the degradation mechanism of the nerve agent A-234 using various detergents: a theoretical investigation.

A-234 (ethyl N-[1-(diethylamino)ethylidene]phosphoramidofluoridate) is one of the highly toxic Novichok nerve agents, and its efficient degradation is of significant importance. The possible degradation mechanisms of A-234 by H2O, H2O2, NH3, and their combinations have been extensively investigated by using density functional theory (DFT) calculations. According to the initial intermolecular interaction and the proton transfer patterns between the detergent and the substrate A-234, the A-234 degradation reaction is classified into three categories, denoted as A, B, and C. In modes A and B, the degradation of A-234 by H2O2, H2O, and NH3 is initiated by the nucleophilic attack of the O or N atom of the detergent on the P atom of A-234, coupled with the proton transfer from the detergent to the O or N atom of A-234, whereas in mode C, the direct interaction of H2N-H with the F-P bond of A-234 triggers ammonolysis through a one-step mechanism with the formation of H-F and N-P bonds. Perhydrolysis and hydrolysis of A-234 can be remarkably promoted by introducing the auxiliary NH3, and the timely formed hydrogen bond network among detergent, auxiliary, and substrate molecules is responsible for the enhancement of degradation efficiency.

Enhancing CO2 Hydrogenation Using a Heterogeneous Bimetal NiAl-Deposited Metal-Organic Framework NU-1000: Insights from First-Principles Calculations.

The hydrogenation of CO2 to high-value-added liquid fuels is crucial for greenhouse gas emission reduction and optimal utilization of carbon resources. Developing supported heterogeneous catalysts is a key strategy in this context, as they offer well-defined active sites for in-depth mechanistic studies and improved catalyst design. Here, we conducted extensive first-principles calculations to systematically explore the reaction mechanisms for CO2 hydrogenation on a heterogeneous bimetal NiAl-deposited metal-organic framework (MOF) NU-1000 and its catalytic performance as atomically dispersed catalysts for CO2 hydrogenation to formic acid (HCOOH), formaldehyde (H2CO), and methanol (CH3OH). The present results reveal that the presence of the NiAl-oxo cluster deposited on NU-1000 efficiently activates H2, and the facile heterolysis of H2 on Ni and adjacent O sites serves as a precursor to the hydrogenation of CO2 into various C1 products HCOOH, H2CO, and CH3OH. Generally, H2 activation is the rate-determining step in the entire CO2 hydrogenation process, the corresponding relatively low free energy barriers range from 14.5 to 15.9 kcal/mol, and the desorption of products on NiAl-deposited NU-1000 is relatively facile. Although the Al atom does not directly participate in the reaction, its presence provides exposed oxygen sites that facilitate the heterolytic cleavage of H2 and the hydrogenation of C1 intermediates, which plays an important role in enhancing the catalytic activity of the Ni site. The present study demonstrates that the catalytic performance of NU-1000 can be finely tuned by depositing heterometal-oxo clusters, and the porous MOF should be an attractive platform for the construction of atomically dispersed catalysts.

Crown ether-like discrete clusters for sodium binding and gas adsorption.

Hexanuclear polyoxomolybdenum-based discrete supermolecules Nax[MoV6O6(µ2-O)9(Htrz)6-x(trz)x]·nH2O (x = 0, n = 15, 1; x = 1, n = 12, 2; x = 2, n = 10, 3; x = 2, n = 49, 4; Htrz = 1H-1,2,3-triazole) have been prepared and fully characterized with different amounts of sodium cations inside and outside the intrinsic holes. Structural analyses demonstrate that they all exist a triangular channel constructed by six molybdenum-oxygen groups with inner diameters of 2.86 (1), 2.48 (2), and 3.04 (3/4) Å, respectively. Zero, one, or two univalent enthetic guest Na+ have been hosted around the structural centers, which reflect the expansion and contraction effects at microscopic level. Water-soluble species can serve as crown ether-like metallacycles before and after the sodium binding. Diverse nanoscale pores are further formed through intermolecular accumulations with hydrogen bonding. Gas adsorption studies indicate that 2-4 can selectively adsorb CO2 and O2 but have little or even no affinities toward H2, N2, and CH4. Theoretical calculations corroborate the roles of Na+ and auxiliary ligand with different states in bond distances, molecular orbitals, electrostatic potentials, and lattice energies in these discrete clusters. The binding orders of sodium cations in 2-4 are similar with the classical crown ethers, where 2 is the strongest one with 2.226(4)av Å for sodium cation bonded to six O atoms.

In the digital age: a systematic literature review of the e-health literacy and influencing factors among Chinese older adults.

Aim: This study aimed to explore the current status of e-health literacy among Chinese older adults, and to summarize and analyze the related influencing factors. Subject and methods: Following the PRISMA Checklist, we searched MEDLINE, CINAHL Complete (EBSCO), PubMed, Embase, Cochrane Library, China National Knowledge Infrastructure, WanFang Data, and China Science and Technology Journal Database to identify the relevant literature published between January 2000 and December 2020. The Mixed Methods Assessment Tool (MMAT) was used to appraise the quality of the studies. Results: Five articles were included for the systematic review. The results showed that the e-health literacy of Chinese older adults was low. Based on the social-ecological model, the influencing factors at the individual level included age, gender, educational attainment, socioeconomic status, physical and psychological conditions, frequency of internet use, and credibility perception of online health resources; at the interpersonal level, the influencing factors included marital status, being the family carer and being taught how to use internet to find health resources; at the social/community level, influencing factors included language barriers and cultural barriers. Conclusion: Current e-health literacy among Chinese older adults is low, which is affected by a number of factors. Medical staff should provide detailed health information with guaranteed accuracy and reliability for elderly people. It is necessary to develop intervention programs tailored to varied educational needs of the elderly with different backgrounds (i.e., age, gender, educational attainment, and socioeconomic status) need to be developed in the near future. Family members are encouraged to teach older adults how to use e-health resource in appropriate ways.

Exploring effect of psychological first aid education on vocational nursing students: A quasi-experimental study.

BACKGROUND: Psychological first aid (PFA) is an internationally recognized approach to providing initial psychological support to the general public by both professionals and non-professionals. With increasing psychological care needs under frequent global disasters, it is urgent to provide PFA training to community rescuers in resource-limited countries. Vocational nursing students account for the largest proportion of the reserve workforce serving the community. However, they were scarcely educated about PFA in public emergencies. OBJECTIVES: To evaluate the impacts of PFA training on knowledge and competency, general self-efficacy, and resilience among vocational nursing students. DESIGN: A quasi-experimental study with pre-posttest comparison. SETTING: A provincial vocational college in XXXX. PARTICIPANTS: One hundred and three sophomore vocational nursing students were recruited from a vocational college. METHODS: The eligible participants were provided with the PFA educational program developed from international and national PFA guidelines. Before and after the intervention, researchers used the PFA of Orientation Pre/Post Test questionnaire, the General Self-Efficacy Scale, and the Connor-Davidson Resilience Scale to evaluate participants' learning outcomes. The paired t-test and Wilcoxon signed-rank test were used to compare the difference in outcomes between the pre- and post-test. RESULTS: After the PFA educational intervention, the participants' scores on PFA-related knowledge and competence significantly increased (p < .001). There were also statistically significant differences in general self-efficacy, total resilience, tenacity, and optimism scores observed between the pre- and post-test (p < .001). However, there was no significant increase in strength scores after the intervention. CONCLUSIONS: The PFA training effectively improved vocational nursing students' knowledge and competency, general self-efficacy, and resilience. Further studies with a control group and follow-ups are needed to explore the long-term effects of PFA education.

Electron Regulation of Single Indium Atoms at the Active Oxygen Vacancy of In2 O3 (110) for Production of Acetic Acid and Acetone through Direct Coupling of CH4 with CO2.

The production of acetic acid and acetone from the direct coupling of CO2 and CH4 on the doped In2 O3 (110) surface has been studied by extensive first-principles calculations, and the Ga or Al substitution for the single In atom at the active oxygen vacancy of In2 O3 (110) can stabilize the reaction species and reduce the free energy barrier of the rate-limiting C-H activation for the conversion of CO2 and CH4 to acetic acid. Herein, the metal doping lowers the energy level of partially empty s and p orbitals of In1 at the oxygen vacancy site and manipulates its electronic properties, resulting in the activity improvement. The stable intermediate with the newly-formed CH3 COO* has the available In1 site for subsequent CH4 activation, which may initiate the direct C-C coupling of CH3 COO* and CH3 * to yield C3 species on the doped In2 O3 (110). These findings suggest that the metal doping of the active oxygen vacancy opens an avenue for the carbon-chain growth through heterogeneously catalytic coupling of CO2 and CH4 .

Photoinduced Phosphorylation/Cyclization of Cyanoaromatics for Divergent Access to Mono- and Diphosphorylated Polyheterocycles.

The visible-light-driven switchable phosphorylation of cyanoaromatics with the 1,6-enyne moiety for the diverse and selective synthesis of phosphorylated polyheterocycles, including phosphorylated aminophosphonates, iminophosphonates, and ketones, has been described. Importantly, these photocatalytic transformations feature good functional group tolerance and high regio- and chemoselectivities under mild reaction conditions. These findings might stimulate the exploration of new photocatalytic utilizations of P(O)-H compounds by employing CN-containing substrates as the radical acceptors.

Does theme game-based teaching promote better learning about disaster nursing than scenario simulation: A randomized controlled trial.

BACKGROUND: With the development of information technology, game-based teaching has continuously attracted the attention of nursing educators. It has been proven that games, as an auxiliary tool of traditional teaching, can improve students' learning motivation and learning effects. However, compared with the traditional scenario simulation teaching, whether game-based teaching has obvious advantages is still unknown. OBJECTIVES: This study aimed to explore whether theme game-based teaching is more effective than scenario simulation in improving students' disaster nursing competency. DESIGN: A randomized controlled trial. SETTING: The study was conducted at a provincial vocational college in Xiaogan, Hubei, China. PARTICIPANTS: A total of 104 sophomore nursing students (intervention group = 51, control group = 53) participated. METHODS: After the participants were randomly assigned to the intervention group or control group, disaster-themed games were used in the intervention group, while multi-station disaster simulation was applied in the control group. Pre- and post-tests were conducted to assess the participants' disaster nursing competence using the Questionnaire of Disaster Rescue Ability. RESULTS: After the intervention, disaster nursing competence levels were significantly higher in the intervention group than in the control group (4.04 ± 0.43 vs. 3.77 ± 0.45, P = 0.002). Three domains of disaster nursing competence, cognition (4.05 ± 0.56 vs. 3.75 ± 0.48, P = 0.004), skill (3.88 ± 0.50 vs. 3.62 ± 0.53, p = 0.008) and affective response (4.25 ± 0.42 vs. 4.02 ± 0.48, P = 0.010), were also significantly higher in the intervention group. CONCLUSIONS: Compared with scenario simulation, theme game-based teaching is more effective in improving the disaster nursing competence of nursing students.

[Research advances in the effect of environmental stress in the neonatal intensive care unit on the neurodevelopment of preterm infants and its epigenetics].

Adverse environmental stimulation in the neonatal intensive care unit (NICU) can affect neurodevelopment through epigenetic modification and thus has adverse effects on the long-term developmental outcome of preterm infants. Developmental care can reverse epigenetic changes in genes and promote neurodevelopment in preterm infants. This article reviews the influence of environmental stress in the NICU and developmental care on neurodevelopment in preterm infants, as well as related epigenetic effects, in order to provide a reference for epigenetic studies of preterm infants.